N-[1-(2-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-oxoethyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide

• ChemBase ID: 829254
• Molecular Formular: C26H29FN4O3
• Molecular Mass: 464.5318632
• Monoisotopic Mass: 464.22236903
• SMILES: n1(ncc(c1)NC(=O)CCOc1ccccc1)CC(=O)N1CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N1CCC(CC1)Cc1ccc(cc1)F)CCOc1ccccc1
• InChI: InChI=1S/C26H29FN4O3/c27-22-8-6-20(7-9-22)16-21-10-13-30(14-11-21)26(33)19-31-18-23(17-28-31)29-25(32)12-15-34-24-4-2-1-3-5-24/h1-9,17-18,21H,10-16,19H2,(H,29,32)
• InChIKey: PJJAFEZRTXUBIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-oxoethyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide
• IUPAC Traditional name: N-[1-(2-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-oxoethyl)pyrazol-4-yl]-3-phenoxypropanamide
• Synonyms: N-(1-{2-[4-(4-fluorobenzyl)-1-piperidinyl]-2-oxoethyl}-1H-pyrazol-4-yl)-3-phenoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.771688
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3695679
• LogD (pH = 7.4): 3.3695674
• Log P: 3.3695853
• Molar Refractivity: 139.7891 cm^3
• Polarizability: 48.535778 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.13
• LOG S: -6.22
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 9